Theoretical Insights on Solvent Control of Intramolecular and Intermolecular Proton Transfer of 2-(2′-Hydroxyphenyl)benzimidazole

• Main Authors: Prommin C., Kanlayakan N., Chansen W., Salaeh R., Kerdpol K., Daengngern R., Kungwan N.
• Format: Journal
• Published: 2017
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85027458859&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/40184
• Institution: Chiang Mai University

© 2017 American Chemical Society. Excited-state proton transfer (ESPT) processes of 2-(2′-hydroxyphenyl)benzimidazole (HBI) and its complexation with protic solvents (H 2 O, CH 3 OH, and NH 3 ) have been investigated by both static calculations and dynamics simulations using density functional theor...